5,5'-Dithiobis(2-nitrobenzoic acid) - CAS 69-78-3
Catalog: |
BB033972 |
Product Name: |
5,5'-Dithiobis(2-nitrobenzoic acid) |
CAS: |
69-78-3 |
Synonyms: |
DTNB; 3,3'-Dithiobis[6-nitrobenzoic Acid]; 2,2'-Dinitro-5,5'-dithiodibenzoic Acid; 5,5'-Dithiobis[2-nitrobenzoic Acid]; Ellman's Reagent |
IUPAC Name: | 5-[(3-carboxy-4-nitrophenyl)disulfanyl]-2-nitrobenzoic acid |
Description: | 5,5'-Dithiobis(2-nitrobenzoic acid) is a non-fluorescent probe and membrane-impermeant thiol/disulfide exchange blocker, used to quantify the number or concentration of thiol groups in a sample. |
Molecular Weight: | 396.34 |
Molecular Formula: | C14H8N2O8S2 |
Canonical SMILES: | C1=CC(=C(C=C1SSC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O)C(=O)O)[N+](=O)[O-] |
InChI: | InChI=1S/C14H8N2O8S2/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20) |
InChI Key: | KIUMMUBSPKGMOY-UHFFFAOYSA-N |
Boiling Point: | 671.9±55.0 ℃ (Predicted) |
Melting Point: | 240-245 ℃ (dec.) |
Purity: | ≥ 99 % |
Density: | 1.787 g/cm3 |
Solubility: | Slightly soluble in DMSO, Ethyl Acetate (Heated) |
Appearance: | White to light yellow crystal powder |
Storage: | 2-8 ℃ |
MDL: | MFCD00007140 |
LogP: | 4.74520 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
33035509 | 20201201 | Mechanism of cystathionine-β-synthase inhibition by disulfiram: The role of bis(N,N-diethyldithiocarbamate)-copper(II) | Biochemical pharmacology |
30088833 | 20181101 | Effects of aryl methanesulfonate derivatives on acetylcholinesterase and butyrylcholinesterase | Journal of biochemical and molecular toxicology |
30513525 | 20180101 | Simvastatin Protects Dopaminergic Neurons Against MPP+-Induced Oxidative Stress and Regulates the Endogenous Anti-Oxidant System Through ERK | Cellular physiology and biochemistry : international journal of experimental cellular physiology, biochemistry, and pharmacology |
28864276 | 20171225 | Physiopathology of multiple organ dysfunctions in severely monocrotophos-poisoned rabbits | Chemico-biological interactions |
25450746 | 20150201 | Adaptation of a dynamic in vitro model with real-time determination of butyrylcholinesterase activity in the presence of cyclosarin and an oxime | Toxicology in vitro : an international journal published in association with BIBRA |
Complexity: | 528 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 395.97220756 |
Formal Charge: | 0 |
Heavy Atom Count: | 26 |
Hydrogen Bond Acceptor Count: | 10 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 395.97220756 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 217 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.7 |
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